Materials Data on Fe2CuNiPt4 by Materials Project

Abstract

Fe2Pt4NiCu crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. All Fe–Pt bond lengths are 2.68 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. There are four shorter (2.66 Å) and four longer (2.69 Å) Fe–Pt bond lengths. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four equivalent Pt2-, four equivalent Ni2+, and four equivalent Cu1+ atoms to form distorted PtCu4Ni4Pt4 cuboctahedra that share corners with twelve PtCu4Ni4Pt4 cuboctahedra, edges with eight PtFe4Ni4Pt4 cuboctahedra, and faces with ten PtCu4Ni4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Ni bond lengths are 2.63 Å. All Pt–Cu bond lengths are 2.69 Å. In the second Pt2- site, Pt2- is bonded to four equivalent Fe+2.50+, four equivalent Pt2-, and four equivalent Ni2+ atoms to form a mixture of distorted edge, corner, and face-sharing PtFe4Ni4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Ni bond lengths are 2.68 Å. In the third Pt2- site, Pt2- is bonded to eight Fe+2.50+ and four equivalent Pt2- atoms to form a mixture of distorted edge, corner, and face-sharing PtFe8Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. In the fourth Pt2- site, Pt2- is bonded to four equivalent Fe+2.50+, four equivalent Pt2-, and four equivalent Cu1+ atoms to form a mixture of distorted edge, corner, and face-sharing PtFe4Cu4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Cu bond lengths are 2.70 Å. Ni2+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. Cu1+ is bonded in a distorted body-centered cubic geometry to eight Pt2- atoms.